Quantum computers are ideal for simulating atoms and molecules. They will therefore play an essential role in accelerating the research and development of new materials. In our materials research project QuantiCoM, the DLR Institute of Materials Research, the DLR Institute of Materials Physics in Space and the DLR Institute of Engineering Thermodynamics are investigating the use of advanced methods for quantum computers in materials science, materials engineering and industry. Building up expertise and know-how in this area will enable us to continue to research new materials competitively and confidently in the future with drastically reduced development times.
In this way, for example, optimized metallic alloys needed for the hydrogen transformation of our infrastructure can be developed. Quantum simulations can also support the search for substitutes for raw materials that are difficult to obtain, energy-optimized manufacturing processes and recycling in the sense of a circular economy. And in general, we support the qualification of specialists and the development of future-oriented methods and technologies with projects such as QuantiCoM.
We have now awarded the first two industrial contracts in the QuantiCoM project: In QuantiCoM H2Q, the DLR research team together with our contractor D-fine will demonstrate – based on existing calculations for properties of water and hydrogen – which application aspects can benefit from calculation on quantum hardware. The quantum computer manufacturer Planqc and the quantum simulation provider MQS are also involved in the project as subcontractors. In the opposite direction, our second contractor ParityQC will further develop existing expertise from the field of quantum computing in the Q2H project in the direction of application using hydrogen and water as examples. Both projects H2Q and Q2H complement each other and are closely integrated into the work within the DLR QCI.
QuantiCoM H2Q: Algorithms for atomistic simulation
This subproject includes the development of algorithms for atomistic simulations in the field of statics and dynamics of water and hydrogen based on classical calculations with the aim of optimization on quantum hardware. To this end, our contractor D-fine will initially identify problems in material simulation with water and hydrogen in order to then work out quantum advantages. Of interest here are calculations in two and three dimensions (bulk and interface), as well as the difference between D2O and H2O for future neutron scattering experiments.
QuantiCoM Q2H: Atomistic simulation on quantum hardware
This sub-project aims to develop atomistic simulations based on quantum hardware. Based on available or foreseeable hardware, a general concept will first be developed to determine which approaches and approximation methods can best utilize quantum advantages in physically useful calculations. As an proof of concept, simulations in the field of statics and dynamics of hydrogen and water will be carried out. To this end, ParityQC will provide us with executable quantum computing algorithms for the use of quantum hardware for atomistic simulations and demonstrate the submitted concept using the examples of hydrogen and water.